Chemical : 4,4'-(Hexane-1,6-diyl)bis(1,1-dimethylpiperazin-1-ium) diiodide
Casrn : 106300-05-4 |
MolName : 4,4'-(Hexane-1,6-diyl)bis(1,1-dimethylpiperazin-1-ium) diiodide |
MolecularFormula : I.I.C18H40N4 |
Smiles : C[N+]1(C)CCN(CCCCCCN2CC[N+](C)(C)CC2)CC1.[I-].[I-] |
InChI : InChI=1S/C18H40N4.2HI/c1-21(2)15-11-19(12-16-21)9-7-5-6-8-10-20-13-17-22(3,4)18-14-20;;/h5-18H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : PAHOZSMDIGYFTB-UHFFFAOYSA-L |
CanonicalSyTyLFy : d01564ac50e0d4c4 |
TotalMolweight : 566.344 |
Molweight : 312.544 |
MonoisotopicMass : 312.325296 |
CLogP : -4.6628 |
CLogS : 1.082 |
H Acceptors : 4 |
TotalSurfaceArea : 260.54 |
Relative PSA : -0.031243 |
PolarSurfaceArea : 6.48 |
Druglikeness : -2.5108 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.72727 |
Molecula Flexibility : 0.51076 |
Molecular Complexity : 0.56718 |
Fragments : 3 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 22 |
Symmetricatoms : 14 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |